REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3e5t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNSLIKENMR MMVVMEGSVN GYQFKCTGEG DGNPYMGTQT MRIKVVEGGP DATA SEQUENCE LPFAFDILAT SFXXXSKTFI KHTKGIPDFF KQSFPEGFTW ERVTRYEDGG DATA SEQUENCE VFTVMQDTSL EDGCLVYHAK VTGTNFPSNG AVMQKKTKGW EPNTEMLYPA DATA SEQUENCE DGGLRGYSQM ALNVDGGGYL SCSFETTYRS KKTVENFKMP GFHFVDHRLE DATA SEQUENCE RLEESDKEMF VVQHEHAVAK FCDLPSKLGR L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.349 176.300 0.081 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 N N 1.565 120.358 118.700 0.155 0.000 2.475 2 N HA 0.180 4.926 4.740 0.010 0.000 0.267 2 N C 0.519 176.087 175.510 0.097 0.000 1.169 2 N CA 0.545 53.663 53.050 0.113 0.000 0.947 2 N CB 1.353 39.921 38.487 0.136 0.000 1.061 2 N HN 0.063 nan 8.380 nan 0.000 0.466 3 S N 3.490 119.226 115.700 0.059 0.000 2.440 3 S HA -0.077 4.399 4.470 0.010 0.000 0.238 3 S C 1.761 176.382 174.600 0.034 0.000 1.010 3 S CA 0.738 58.961 58.200 0.038 0.000 0.972 3 S CB 0.017 63.232 63.200 0.025 0.000 0.774 3 S HN 0.602 nan 8.310 nan 0.000 0.501 4 L N 0.697 121.941 121.223 0.036 0.000 2.492 4 L HA 0.122 4.468 4.340 0.010 0.000 0.223 4 L C -0.090 176.737 176.870 -0.071 0.000 1.132 4 L CA 0.338 55.173 54.840 -0.009 0.000 0.850 4 L CB -0.026 42.036 42.059 0.006 0.000 0.966 4 L HN 0.232 nan 8.230 nan 0.000 0.454 5 I N 1.253 121.807 120.570 -0.027 0.000 2.310 5 I HA 0.177 4.353 4.170 0.010 0.000 0.287 5 I C 0.309 176.492 176.117 0.110 0.000 1.073 5 I CA -0.201 61.057 61.300 -0.070 0.000 1.216 5 I CB 0.563 38.477 38.000 -0.143 0.000 1.415 5 I HN 0.075 nan 8.210 nan 0.000 0.480 6 K N 3.549 123.981 120.400 0.053 0.000 2.102 6 K HA 0.127 4.453 4.320 0.010 0.000 0.244 6 K C 0.930 177.644 176.600 0.190 0.000 1.021 6 K CA -0.410 55.940 56.287 0.104 0.000 0.913 6 K CB 1.339 33.863 32.500 0.041 0.000 1.062 6 K HN 0.348 nan 8.250 nan 0.000 0.485 7 E N 0.621 120.925 120.200 0.173 0.000 2.268 7 E HA -0.124 4.232 4.350 0.010 0.000 0.195 7 E C -0.635 176.060 176.600 0.158 0.000 0.995 7 E CA 1.080 57.610 56.400 0.217 0.000 0.836 7 E CB 0.180 29.952 29.700 0.120 0.000 0.763 7 E HN 0.397 nan 8.360 nan 0.000 0.491 8 N N -0.167 118.599 118.700 0.110 0.000 2.314 8 N HA 0.333 5.079 4.740 0.010 0.000 0.294 8 N C -1.197 174.369 175.510 0.093 0.000 1.029 8 N CA -0.497 52.619 53.050 0.110 0.000 0.845 8 N CB 1.541 40.078 38.487 0.083 0.000 1.321 8 N HN -0.092 nan 8.380 nan 0.000 0.481 9 M N 1.232 120.919 119.600 0.145 0.000 2.501 9 M HA 0.453 4.939 4.480 0.010 0.000 0.293 9 M C -0.480 175.936 176.300 0.194 0.000 1.192 9 M CA -0.441 54.932 55.300 0.122 0.000 0.886 9 M CB 2.330 34.948 32.600 0.029 0.000 1.710 9 M HN 0.401 nan 8.290 nan 0.000 0.457 10 R N 2.359 122.921 120.500 0.102 0.000 2.573 10 R HA 0.847 5.193 4.340 0.010 0.000 0.272 10 R C -0.258 176.068 176.300 0.044 0.000 1.009 10 R CA -0.586 55.552 56.100 0.063 0.000 1.059 10 R CB 1.795 32.105 30.300 0.017 0.000 1.112 10 R HN 0.765 nan 8.270 nan 0.000 0.517 11 M N 1.086 120.670 119.600 -0.027 0.000 2.550 11 M HA 0.566 5.052 4.480 0.010 0.000 0.292 11 M C -1.317 174.866 176.300 -0.194 0.000 1.221 11 M CA -0.977 54.215 55.300 -0.180 0.000 0.873 11 M CB 2.702 35.151 32.600 -0.252 0.000 1.727 11 M HN 0.675 nan 8.290 nan 0.000 0.459 12 M N 1.967 121.401 119.600 -0.276 0.000 2.550 12 M HA 0.900 5.386 4.480 0.010 0.000 0.292 12 M C -1.914 174.301 176.300 -0.141 0.000 1.221 12 M CA -0.965 54.253 55.300 -0.136 0.000 0.873 12 M CB 2.599 35.164 32.600 -0.057 0.000 1.727 12 M HN 0.637 nan 8.290 nan 0.000 0.459 13 V N 1.943 121.883 119.914 0.043 0.000 2.841 13 V HA 0.810 4.936 4.120 0.010 0.000 0.310 13 V C -1.676 174.527 176.094 0.181 0.000 1.090 13 V CA -0.528 61.882 62.300 0.183 0.000 0.930 13 V CB 2.591 34.653 31.823 0.398 0.000 1.014 13 V HN 0.825 nan 8.190 nan 0.000 0.425 14 V N 7.120 127.119 119.914 0.142 0.000 2.540 14 V HA 0.570 4.696 4.120 0.010 0.000 0.302 14 V C -0.143 175.892 176.094 -0.099 0.000 1.035 14 V CA -0.449 61.903 62.300 0.086 0.000 0.873 14 V CB 1.658 33.559 31.823 0.130 0.000 0.992 14 V HN 0.925 nan 8.190 nan 0.000 0.428 15 M N 4.500 124.071 119.600 -0.049 0.000 2.253 15 M HA 0.624 5.110 4.480 0.010 0.000 0.314 15 M C -1.083 175.081 176.300 -0.227 0.000 1.019 15 M CA -0.199 54.975 55.300 -0.210 0.000 0.932 15 M CB 1.708 34.216 32.600 -0.153 0.000 1.606 15 M HN 0.733 nan 8.290 nan 0.000 0.430 16 E N 2.978 122.965 120.200 -0.354 0.000 2.293 16 E HA 0.840 5.196 4.350 0.010 0.000 0.270 16 E C -0.504 175.827 176.600 -0.449 0.000 0.879 16 E CA -0.816 55.368 56.400 -0.361 0.000 0.756 16 E CB 2.508 32.112 29.700 -0.160 0.000 1.208 16 E HN 0.970 nan 8.360 nan 0.000 0.428 17 G N 0.971 109.401 108.800 -0.617 0.000 2.455 17 G HA2 0.374 4.340 3.960 0.010 0.000 0.223 17 G HA3 0.374 4.340 3.960 0.010 0.000 0.223 17 G C -1.384 173.305 174.900 -0.352 0.000 1.226 17 G CA -0.130 44.722 45.100 -0.414 0.000 0.948 17 G HN 0.738 nan 8.290 nan 0.000 0.478 18 S N -1.851 113.836 115.700 -0.022 0.000 2.537 18 S HA 0.716 5.192 4.470 0.010 0.000 0.270 18 S C -1.591 173.154 174.600 0.242 0.000 1.142 18 S CA -0.544 57.798 58.200 0.235 0.000 0.870 18 S CB 2.019 65.280 63.200 0.101 0.000 1.112 18 S HN 1.562 nan 8.310 nan 0.000 0.466 19 V N 2.722 122.753 119.914 0.196 0.000 2.439 19 V HA 0.491 4.617 4.120 0.010 0.000 0.277 19 V C -0.712 175.323 176.094 -0.097 0.000 1.008 19 V CA -0.694 61.500 62.300 -0.176 0.000 0.846 19 V CB 0.480 31.636 31.823 -1.111 0.000 1.031 19 V HN 1.051 nan 8.190 nan 0.000 0.441 20 N N 3.692 122.453 118.700 0.102 0.000 2.746 20 N HA -0.170 4.576 4.740 0.010 0.000 0.250 20 N C 1.185 176.777 175.510 0.137 0.000 1.055 20 N CA 1.686 54.809 53.050 0.120 0.000 0.699 20 N CB -1.090 37.465 38.487 0.113 0.000 0.919 20 N HN 1.457 nan 8.380 nan 0.000 0.548 21 G N -1.190 107.682 108.800 0.121 0.000 2.196 21 G HA2 -0.402 3.564 3.960 0.010 0.000 0.268 21 G HA3 -0.402 3.564 3.960 0.010 0.000 0.268 21 G C 0.007 175.002 174.900 0.158 0.000 0.975 21 G CA 0.769 45.935 45.100 0.110 0.000 0.648 21 G HN 0.699 nan 8.290 nan 0.000 0.538 22 Y N 2.138 122.505 120.300 0.112 0.000 2.365 22 Y HA 0.527 5.084 4.550 0.012 0.000 0.340 22 Y C 0.559 176.623 175.900 0.273 0.000 1.016 22 Y CA -0.667 57.541 58.100 0.181 0.000 1.196 22 Y CB 0.688 39.281 38.460 0.222 0.000 1.167 22 Y HN 0.216 nan 8.280 nan 0.000 0.509 23 Q N 7.281 127.014 119.800 -0.112 0.000 2.235 23 Q HA 0.361 4.707 4.340 0.010 0.000 0.250 23 Q C -1.121 175.005 176.000 0.210 0.000 0.909 23 Q CA -0.329 55.495 55.803 0.034 0.000 0.910 23 Q CB 2.034 30.718 28.738 -0.091 0.000 1.223 23 Q HN 0.758 nan 8.270 nan 0.000 0.432 24 F N -1.452 118.563 119.950 0.108 0.000 2.741 24 F HA 0.707 5.241 4.527 0.011 0.000 0.313 24 F C -1.370 174.506 175.800 0.128 0.000 1.153 24 F CA -1.221 56.878 58.000 0.165 0.000 0.931 24 F CB 1.834 41.028 39.000 0.324 0.000 1.335 24 F HN 0.308 nan 8.300 nan 0.000 0.460 25 K N 1.395 121.885 120.400 0.149 0.000 2.498 25 K HA 0.751 5.077 4.320 0.010 0.000 0.254 25 K C -2.178 174.590 176.600 0.280 0.000 0.933 25 K CA -0.420 55.903 56.287 0.060 0.000 0.806 25 K CB 2.205 34.730 32.500 0.041 0.000 1.301 25 K HN 0.985 nan 8.250 nan 0.000 0.432 26 C N 1.640 121.116 119.300 0.293 0.000 2.707 26 C HA 0.717 5.183 4.460 0.010 0.000 0.313 26 C C -0.340 174.825 174.990 0.292 0.000 1.209 26 C CA -0.576 58.669 59.018 0.379 0.000 1.635 26 C CB 1.487 29.604 27.740 0.629 0.000 2.206 26 C HN 0.895 nan 8.230 nan 0.000 0.485 27 T N -0.475 114.227 114.554 0.246 0.000 2.908 27 T HA 0.901 5.257 4.350 0.010 0.000 0.290 27 T C -0.396 174.405 174.700 0.168 0.000 1.034 27 T CA -0.360 61.859 62.100 0.197 0.000 1.010 27 T CB 1.996 70.945 68.868 0.135 0.000 1.068 27 T HN 1.271 nan 8.240 nan 0.000 0.481 28 G N 0.747 109.634 108.800 0.146 0.000 2.704 28 G HA2 0.665 4.631 3.960 0.010 0.000 0.293 28 G HA3 0.665 4.631 3.960 0.010 0.000 0.293 28 G C -1.771 173.161 174.900 0.054 0.000 1.421 28 G CA -1.066 44.079 45.100 0.075 0.000 0.870 28 G HN 1.019 nan 8.290 nan 0.000 0.492 29 E N -0.752 119.463 120.200 0.025 0.000 2.356 29 E HA 0.833 5.189 4.350 0.010 0.000 0.275 29 E C -0.022 176.571 176.600 -0.012 0.000 0.904 29 E CA -0.577 55.825 56.400 0.003 0.000 0.757 29 E CB 1.851 31.559 29.700 0.014 0.000 1.232 29 E HN 1.207 nan 8.360 nan 0.000 0.442 30 G N 0.700 109.480 108.800 -0.033 0.000 2.634 30 G HA2 0.652 4.618 3.960 0.010 0.000 0.309 30 G HA3 0.652 4.618 3.960 0.010 0.000 0.309 30 G C -1.695 173.173 174.900 -0.054 0.000 1.299 30 G CA -0.173 44.897 45.100 -0.051 0.000 0.798 30 G HN 0.915 nan 8.290 nan 0.000 0.490 31 D N -2.443 117.905 120.400 -0.087 0.000 2.653 31 D HA 0.706 5.352 4.640 0.010 0.000 0.258 31 D C -0.058 176.167 176.300 -0.124 0.000 1.252 31 D CA 0.025 53.999 54.000 -0.043 0.000 0.777 31 D CB 1.327 42.136 40.800 0.017 0.000 1.339 31 D HN 1.348 nan 8.370 nan 0.000 0.422 32 G N -0.702 108.115 108.800 0.027 0.000 2.488 32 G HA2 0.410 4.376 3.960 0.010 0.000 0.301 32 G HA3 0.410 4.376 3.960 0.010 0.000 0.301 32 G C -1.789 173.312 174.900 0.335 0.000 1.339 32 G CA -1.023 44.110 45.100 0.054 0.000 0.803 32 G HN 0.448 nan 8.290 nan 0.000 0.482 33 N N 1.180 120.054 118.700 0.291 0.000 2.706 33 N HA 0.315 5.061 4.740 0.010 0.000 0.240 33 N C -2.045 173.583 175.510 0.195 0.000 1.039 33 N CA -1.196 51.984 53.050 0.216 0.000 0.888 33 N CB 2.447 41.017 38.487 0.139 0.000 1.128 33 N HN 0.035 nan 8.380 nan 0.000 0.512 34 P HA -0.097 nan 4.420 nan 0.000 0.216 34 P C 0.727 177.830 177.300 -0.328 0.000 1.150 34 P CA 1.315 64.203 63.100 -0.353 0.000 0.837 34 P CB 0.105 31.319 31.700 -0.809 0.000 0.786 35 Y N -2.138 118.172 120.300 0.016 0.000 2.544 35 Y HA 0.125 4.681 4.550 0.010 0.000 0.286 35 Y C 2.182 178.113 175.900 0.052 0.000 1.141 35 Y CA 0.543 58.664 58.100 0.036 0.000 1.299 35 Y CB -0.700 37.773 38.460 0.022 0.000 1.030 35 Y HN -0.103 nan 8.280 nan 0.000 0.543 36 M N -1.058 118.630 119.600 0.146 0.000 2.441 36 M HA 0.269 4.755 4.480 0.010 0.000 0.244 36 M C 1.406 177.698 176.300 -0.013 0.000 1.122 36 M CA 0.752 56.105 55.300 0.088 0.000 1.041 36 M CB 0.449 33.093 32.600 0.074 0.000 1.438 36 M HN 0.304 nan 8.290 nan 0.000 0.484 37 G N 2.027 110.820 108.800 -0.012 0.000 2.147 37 G HA2 -0.226 3.740 3.960 0.010 0.000 0.244 37 G HA3 -0.226 3.740 3.960 0.010 0.000 0.244 37 G C 0.121 174.881 174.900 -0.233 0.000 1.005 37 G CA 0.479 45.538 45.100 -0.069 0.000 0.713 37 G HN 0.523 nan 8.290 nan 0.000 0.515 38 T N -2.552 111.900 114.554 -0.171 0.000 2.887 38 T HA 0.800 5.157 4.350 0.010 0.000 0.288 38 T C -0.642 173.918 174.700 -0.234 0.000 1.021 38 T CA 0.179 62.117 62.100 -0.270 0.000 1.000 38 T CB 2.525 71.300 68.868 -0.155 0.000 1.034 38 T HN 1.380 nan 8.240 nan 0.000 0.467 39 Q N 0.204 119.704 119.800 -0.499 0.000 2.527 39 Q HA 0.626 4.972 4.340 0.010 0.000 0.280 39 Q C -1.797 173.939 176.000 -0.439 0.000 0.977 39 Q CA -1.088 54.401 55.803 -0.523 0.000 0.837 39 Q CB 1.583 29.797 28.738 -0.873 0.000 1.454 39 Q HN 0.612 nan 8.270 nan 0.000 0.387 40 T N 1.710 116.123 114.554 -0.235 0.000 2.886 40 T HA 0.685 5.041 4.350 0.010 0.000 0.292 40 T C -1.226 173.412 174.700 -0.104 0.000 1.012 40 T CA -0.579 61.473 62.100 -0.079 0.000 0.982 40 T CB 1.413 70.306 68.868 0.041 0.000 1.018 40 T HN 0.649 nan 8.240 nan 0.000 0.451 41 M N 2.563 122.113 119.600 -0.083 0.000 2.327 41 M HA 0.536 5.022 4.480 0.010 0.000 0.298 41 M C -1.340 174.884 176.300 -0.127 0.000 1.065 41 M CA -0.460 54.789 55.300 -0.085 0.000 0.916 41 M CB 1.731 34.295 32.600 -0.060 0.000 1.630 41 M HN 0.412 nan 8.290 nan 0.000 0.442 42 R N 4.870 125.309 120.500 -0.102 0.000 2.255 42 R HA 0.737 5.083 4.340 0.010 0.000 0.326 42 R C -1.245 174.969 176.300 -0.143 0.000 0.986 42 R CA -0.282 55.731 56.100 -0.145 0.000 0.847 42 R CB 0.901 31.254 30.300 0.089 0.000 1.111 42 R HN 0.684 nan 8.270 nan 0.000 0.452 43 I N 2.476 122.853 120.570 -0.323 0.000 2.509 43 I HA 0.379 4.555 4.170 0.010 0.000 0.293 43 I C -0.323 175.739 176.117 -0.091 0.000 1.020 43 I CA -0.827 60.337 61.300 -0.226 0.000 1.088 43 I CB 2.076 39.813 38.000 -0.439 0.000 1.267 43 I HN 0.317 nan 8.210 nan 0.000 0.430 44 K N 4.551 125.006 120.400 0.090 0.000 2.324 44 K HA 0.593 4.919 4.320 0.010 0.000 0.253 44 K C -1.202 175.521 176.600 0.205 0.000 0.932 44 K CA -0.859 55.531 56.287 0.171 0.000 0.799 44 K CB 2.813 35.422 32.500 0.183 0.000 1.154 44 K HN 0.246 nan 8.250 nan 0.000 0.425 45 V N 3.843 123.881 119.914 0.207 0.000 2.389 45 V HA 0.006 4.132 4.120 0.010 0.000 0.264 45 V C 1.063 177.273 176.094 0.193 0.000 1.049 45 V CA -0.192 62.258 62.300 0.251 0.000 0.932 45 V CB 0.724 32.682 31.823 0.226 0.000 1.011 45 V HN 0.757 nan 8.190 nan 0.000 0.475 46 V N 1.440 121.473 119.914 0.198 0.000 3.565 46 V HA 0.409 4.535 4.120 0.010 0.000 0.260 46 V C 0.543 176.715 176.094 0.131 0.000 1.231 46 V CA 0.473 62.859 62.300 0.142 0.000 1.100 46 V CB -0.159 31.738 31.823 0.123 0.000 0.807 46 V HN 0.792 nan 8.190 nan 0.000 0.454 47 E N -0.087 120.212 120.200 0.165 0.000 2.292 47 E HA 0.595 4.951 4.350 0.010 0.000 0.272 47 E C 0.515 177.243 176.600 0.214 0.000 0.881 47 E CA -0.314 56.172 56.400 0.144 0.000 0.754 47 E CB 1.770 31.529 29.700 0.099 0.000 1.201 47 E HN 0.305 nan 8.360 nan 0.000 0.425 48 G N 2.023 110.931 108.800 0.179 0.000 2.199 48 G HA2 -0.250 3.716 3.960 0.010 0.000 0.254 48 G HA3 -0.250 3.716 3.960 0.010 0.000 0.254 48 G C 0.544 175.607 174.900 0.271 0.000 0.982 48 G CA -0.185 45.062 45.100 0.244 0.000 0.632 48 G HN 0.757 nan 8.290 nan 0.000 0.529 49 G N 0.653 109.562 108.800 0.183 0.000 2.539 49 G HA2 0.607 4.573 3.960 0.010 0.000 0.258 49 G HA3 0.607 4.573 3.960 0.010 0.000 0.258 49 G C -1.354 173.592 174.900 0.078 0.000 1.202 49 G CA -0.238 44.928 45.100 0.110 0.000 0.851 49 G HN 0.325 nan 8.290 nan 0.000 0.556 50 P HA 0.211 nan 4.420 nan 0.000 0.276 50 P C -0.113 177.129 177.300 -0.096 0.000 1.230 50 P CA -0.291 62.791 63.100 -0.030 0.000 0.776 50 P CB 1.096 32.768 31.700 -0.048 0.000 0.888 51 L N 5.262 126.348 121.223 -0.228 0.000 2.426 51 L HA 0.159 4.505 4.340 0.010 0.000 0.271 51 L C -1.075 175.437 176.870 -0.597 0.000 1.169 51 L CA -1.462 53.060 54.840 -0.530 0.000 0.836 51 L CB 0.303 41.745 42.059 -1.029 0.000 1.112 51 L HN 0.300 nan 8.230 nan 0.000 0.465 52 P HA 0.030 nan 4.420 nan 0.000 0.257 52 P C -0.621 176.521 177.300 -0.264 0.000 1.325 52 P CA 0.361 63.225 63.100 -0.394 0.000 0.850 52 P CB -0.125 31.349 31.700 -0.377 0.000 1.324 53 F N -1.946 117.822 119.950 -0.304 0.000 2.620 53 F HA 0.818 5.350 4.527 0.008 0.000 0.320 53 F C -0.484 175.183 175.800 -0.221 0.000 1.069 53 F CA -2.431 55.404 58.000 -0.274 0.000 0.953 53 F CB 0.432 39.226 39.000 -0.342 0.000 1.322 53 F HN -0.227 nan 8.300 nan 0.000 0.479 54 A N 1.763 124.578 122.820 -0.009 0.000 2.492 54 A HA 0.189 4.515 4.320 0.010 0.000 0.254 54 A C 0.547 178.160 177.584 0.049 0.000 1.091 54 A CA -0.271 51.744 52.037 -0.036 0.000 0.768 54 A CB -0.685 18.276 19.000 -0.065 0.000 1.028 54 A HN 0.975 nan 8.150 nan 0.000 0.498 55 F N 1.889 121.762 119.950 -0.128 0.000 2.250 55 F HA -0.196 4.335 4.527 0.007 0.000 0.301 55 F C 1.550 177.388 175.800 0.063 0.000 1.077 55 F CA 2.112 60.086 58.000 -0.044 0.000 1.348 55 F CB 0.149 39.100 39.000 -0.083 0.000 1.040 55 F HN 0.711 nan 8.300 nan 0.000 0.509 56 D N 0.916 121.450 120.400 0.222 0.000 2.203 56 D HA -0.241 4.405 4.640 0.010 0.000 0.199 56 D C 2.207 178.698 176.300 0.317 0.000 0.997 56 D CA 1.898 56.044 54.000 0.243 0.000 0.863 56 D CB -0.513 40.242 40.800 -0.075 0.000 0.928 56 D HN 0.600 nan 8.370 nan 0.000 0.458 57 I N -2.326 118.286 120.570 0.070 0.000 3.001 57 I HA -0.074 4.102 4.170 0.010 0.000 0.268 57 I C 1.690 177.535 176.117 -0.454 0.000 1.267 57 I CA 0.703 61.950 61.300 -0.089 0.000 1.472 57 I CB -0.220 37.529 38.000 -0.420 0.000 1.089 57 I HN -0.106 nan 8.210 nan 0.000 0.468 58 L N 0.908 121.957 121.223 -0.290 0.000 2.529 58 L HA 0.280 4.626 4.340 0.010 0.000 0.223 58 L C 2.852 179.704 176.870 -0.031 0.000 1.113 58 L CA 0.528 55.206 54.840 -0.269 0.000 0.861 58 L CB -0.406 41.439 42.059 -0.356 0.000 1.012 58 L HN 0.285 nan 8.230 nan 0.000 0.461 59 A N 0.784 123.682 122.820 0.130 0.000 1.933 59 A HA -0.193 4.133 4.320 0.010 0.000 0.218 59 A C 2.323 180.010 177.584 0.171 0.000 1.175 59 A CA 2.188 54.412 52.037 0.311 0.000 0.628 59 A CB -0.828 18.419 19.000 0.411 0.000 0.814 59 A HN 0.465 nan 8.150 nan 0.000 0.444 60 T N -3.339 111.177 114.554 -0.063 0.000 3.160 60 T HA 0.095 4.451 4.350 0.010 0.000 0.257 60 T C 1.328 175.970 174.700 -0.098 0.000 1.147 60 T CA 1.224 63.208 62.100 -0.193 0.000 1.064 60 T CB -0.044 68.543 68.868 -0.469 0.000 0.949 60 T HN 0.219 nan 8.240 nan 0.000 0.526 61 S N -0.071 115.649 115.700 0.033 0.000 2.511 61 S HA 0.391 4.867 4.470 0.010 0.000 0.214 61 S C 0.189 174.832 174.600 0.072 0.000 0.997 61 S CA -0.637 57.658 58.200 0.159 0.000 0.908 61 S CB -0.109 63.152 63.200 0.102 0.000 0.803 61 S HN 0.501 nan 8.310 nan 0.000 0.504 67 K N 0.896 121.299 120.400 0.005 0.000 2.459 67 K HA 0.112 4.438 4.320 0.010 0.000 0.193 67 K C 1.482 177.906 176.600 -0.293 0.000 1.030 67 K CA 0.630 56.637 56.287 -0.467 0.000 1.026 67 K CB -0.471 31.104 32.500 -1.542 0.000 0.809 67 K HN 0.550 nan 8.250 nan 0.000 0.504 68 T N 0.606 115.246 114.554 0.143 0.000 3.072 68 T HA 0.008 4.364 4.350 0.010 0.000 0.266 68 T C 0.428 174.986 174.700 -0.237 0.000 1.127 68 T CA 0.618 62.741 62.100 0.038 0.000 1.107 68 T CB -0.181 68.720 68.868 0.056 0.000 0.910 68 T HN 0.065 nan 8.240 nan 0.000 0.513 69 F N 1.412 121.352 119.950 -0.017 0.000 2.987 69 F HA 0.462 4.994 4.527 0.009 0.000 0.302 69 F C 0.088 175.848 175.800 -0.066 0.000 1.221 69 F CA -0.856 57.108 58.000 -0.060 0.000 1.307 69 F CB -0.310 38.659 39.000 -0.051 0.000 1.108 69 F HN 0.020 nan 8.300 nan 0.000 0.521 70 I N 1.032 121.650 120.570 0.080 0.000 2.378 70 I HA 0.211 4.387 4.170 0.010 0.000 0.291 70 I C 0.157 176.353 176.117 0.131 0.000 0.992 70 I CA -0.977 60.362 61.300 0.066 0.000 1.154 70 I CB 1.622 39.655 38.000 0.055 0.000 1.315 70 I HN 0.047 nan 8.210 nan 0.000 0.448 71 K N 5.675 126.111 120.400 0.060 0.000 2.383 71 K HA 0.183 4.509 4.320 0.010 0.000 0.286 71 K C -0.867 175.759 176.600 0.043 0.000 1.051 71 K CA -0.231 56.117 56.287 0.102 0.000 0.974 71 K CB 0.341 32.898 32.500 0.095 0.000 0.968 71 K HN 0.487 nan 8.250 nan 0.000 0.475 72 H N 1.768 120.850 119.070 0.020 0.000 2.519 72 H HA 0.172 4.734 4.556 0.010 0.000 0.316 72 H C 0.084 175.408 175.328 -0.007 0.000 1.065 72 H CA -0.178 55.858 56.048 -0.019 0.000 1.264 72 H CB 1.490 31.235 29.762 -0.028 0.000 1.413 72 H HN 0.736 nan 8.280 nan 0.000 0.465 73 T N 0.643 115.188 114.554 -0.015 0.000 2.910 73 T HA 0.451 4.807 4.350 0.010 0.000 0.279 73 T C 0.207 174.919 174.700 0.019 0.000 0.989 73 T CA -1.028 61.081 62.100 0.015 0.000 0.968 73 T CB 1.472 70.344 68.868 0.007 0.000 1.135 73 T HN 0.592 nan 8.240 nan 0.000 0.562 74 K N -0.508 119.947 120.400 0.092 0.000 2.009 74 K HA -0.171 4.155 4.320 0.010 0.000 0.262 74 K C 0.562 177.293 176.600 0.218 0.000 1.647 74 K CA 1.393 57.801 56.287 0.201 0.000 0.655 74 K CB -1.672 31.059 32.500 0.385 0.000 0.797 74 K HN 1.144 nan 8.250 nan 0.000 0.855 75 G N 1.387 110.401 108.800 0.357 0.000 3.161 75 G HA2 0.536 4.502 3.960 0.010 0.000 0.328 75 G HA3 0.536 4.502 3.960 0.010 0.000 0.328 75 G C -0.170 174.854 174.900 0.206 0.000 1.037 75 G CA -0.413 44.825 45.100 0.231 0.000 1.416 75 G HN 0.272 nan 8.290 nan 0.000 0.486 76 I N 2.952 123.552 120.570 0.051 0.000 2.420 76 I HA 0.253 4.429 4.170 0.010 0.000 0.282 76 I C -2.260 173.867 176.117 0.016 0.000 1.019 76 I CA -2.254 59.012 61.300 -0.057 0.000 1.130 76 I CB 2.531 40.333 38.000 -0.330 0.000 1.262 76 I HN 0.181 nan 8.210 nan 0.000 0.454 77 P HA -0.008 nan 4.420 nan 0.000 0.267 77 P C -0.703 176.524 177.300 -0.122 0.000 1.200 77 P CA -0.090 62.995 63.100 -0.024 0.000 0.772 77 P CB 0.650 32.370 31.700 0.033 0.000 0.855 78 D N 1.891 122.119 120.400 -0.286 0.000 2.443 78 D HA 0.072 4.718 4.640 0.010 0.000 0.221 78 D C 0.643 176.742 176.300 -0.335 0.000 1.097 78 D CA -0.523 53.112 54.000 -0.609 0.000 0.865 78 D CB -0.029 40.321 40.800 -0.751 0.000 1.034 78 D HN 0.184 nan 8.370 nan 0.000 0.511 79 F N 3.572 123.200 119.950 -0.536 0.000 2.126 79 F HA -0.199 4.333 4.527 0.009 0.000 0.299 79 F C 1.125 176.363 175.800 -0.937 0.000 1.096 79 F CA 1.654 59.189 58.000 -0.774 0.000 1.255 79 F CB -0.033 38.355 39.000 -1.020 0.000 0.997 79 F HN 0.339 nan 8.300 nan 0.000 0.479 80 F N 0.208 119.965 119.950 -0.321 0.000 2.147 80 F HA -0.014 4.519 4.527 0.010 0.000 0.291 80 F C 2.322 178.005 175.800 -0.195 0.000 1.093 80 F CA 1.060 58.765 58.000 -0.492 0.000 1.263 80 F CB -0.778 37.929 39.000 -0.488 0.000 1.036 80 F HN -0.309 nan 8.300 nan 0.000 0.481 81 K N 0.313 120.746 120.400 0.056 0.000 2.147 81 K HA -0.184 4.142 4.320 0.010 0.000 0.205 81 K C 1.917 178.561 176.600 0.074 0.000 1.049 81 K CA 1.315 57.690 56.287 0.147 0.000 0.936 81 K CB -0.354 32.139 32.500 -0.011 0.000 0.722 81 K HN 0.387 nan 8.250 nan 0.000 0.446 82 Q N 0.318 120.028 119.800 -0.149 0.000 2.291 82 Q HA -0.099 4.247 4.340 0.010 0.000 0.205 82 Q C 2.036 177.851 176.000 -0.308 0.000 0.970 82 Q CA 1.449 57.136 55.803 -0.192 0.000 0.876 82 Q CB 0.027 28.617 28.738 -0.246 0.000 0.935 82 Q HN 0.331 nan 8.270 nan 0.000 0.455 83 S N -0.477 114.930 115.700 -0.489 0.000 2.481 83 S HA -0.027 4.449 4.470 0.010 0.000 0.231 83 S C 0.407 174.725 174.600 -0.470 0.000 0.996 83 S CA -0.094 57.741 58.200 -0.608 0.000 0.942 83 S CB -0.146 62.643 63.200 -0.686 0.000 0.768 83 S HN 0.109 nan 8.310 nan 0.000 0.520 84 F N 2.754 122.681 119.950 -0.039 0.000 2.389 84 F HA 0.376 4.909 4.527 0.009 0.000 0.337 84 F C -1.142 174.651 175.800 -0.011 0.000 1.112 84 F CA -2.213 55.787 58.000 -0.000 0.000 1.192 84 F CB 0.842 39.854 39.000 0.019 0.000 1.185 84 F HN -0.018 nan 8.300 nan 0.000 0.552 85 P HA -0.002 nan 4.420 nan 0.000 0.245 85 P C 0.543 177.924 177.300 0.136 0.000 1.206 85 P CA 0.749 63.982 63.100 0.221 0.000 0.781 85 P CB 0.280 32.055 31.700 0.124 0.000 0.994 86 E N 0.462 120.663 120.200 0.001 0.000 2.106 86 E HA 0.128 4.484 4.350 0.010 0.000 0.192 86 E C 1.434 177.969 176.600 -0.109 0.000 0.984 86 E CA 1.332 57.704 56.400 -0.046 0.000 0.806 86 E CB -0.773 28.886 29.700 -0.068 0.000 0.750 86 E HN 0.303 nan 8.360 nan 0.000 0.458 87 G N -0.438 108.163 108.800 -0.331 0.000 2.615 87 G HA2 -0.073 3.893 3.960 0.010 0.000 0.218 87 G HA3 -0.073 3.893 3.960 0.010 0.000 0.218 87 G C -0.412 174.364 174.900 -0.206 0.000 1.339 87 G CA -0.393 44.425 45.100 -0.469 0.000 0.884 87 G HN 0.424 nan 8.290 nan 0.000 0.559 88 F N -2.449 117.411 119.950 -0.149 0.000 2.741 88 F HA 0.878 5.413 4.527 0.013 0.000 0.313 88 F C -0.043 175.823 175.800 0.111 0.000 1.153 88 F CA -0.226 57.770 58.000 -0.007 0.000 0.931 88 F CB 1.333 40.375 39.000 0.069 0.000 1.335 88 F HN 1.355 nan 8.300 nan 0.000 0.460 89 T N -1.256 113.549 114.554 0.420 0.000 2.916 89 T HA 0.763 5.119 4.350 0.010 0.000 0.292 89 T C -1.554 173.473 174.700 0.546 0.000 1.064 89 T CA -0.608 61.654 62.100 0.270 0.000 1.011 89 T CB 2.334 71.262 68.868 0.100 0.000 1.152 89 T HN 1.344 nan 8.240 nan 0.000 0.510 90 W N -0.078 121.355 121.300 0.222 0.000 3.217 90 W HA 0.769 5.436 4.660 0.012 0.000 0.323 90 W C -1.640 174.858 176.519 -0.036 0.000 1.216 90 W CA -0.918 56.492 57.345 0.107 0.000 1.194 90 W CB 1.044 30.614 29.460 0.184 0.000 1.397 90 W HN 0.783 nan 8.180 nan 0.000 0.537 91 E N 2.183 122.499 120.200 0.193 0.000 2.293 91 E HA 0.570 4.926 4.350 0.010 0.000 0.270 91 E C -1.272 175.396 176.600 0.114 0.000 0.879 91 E CA -1.031 55.408 56.400 0.065 0.000 0.756 91 E CB 3.702 33.389 29.700 -0.023 0.000 1.208 91 E HN 0.425 nan 8.360 nan 0.000 0.428 92 R N 1.712 122.281 120.500 0.115 0.000 2.668 92 R HA 0.517 4.863 4.340 0.010 0.000 0.272 92 R C -1.954 174.366 176.300 0.033 0.000 1.019 92 R CA -0.562 55.582 56.100 0.075 0.000 0.894 92 R CB 1.861 32.241 30.300 0.133 0.000 1.228 92 R HN 0.314 nan 8.270 nan 0.000 0.460 93 V N 2.717 122.653 119.914 0.037 0.000 2.443 93 V HA 0.385 4.511 4.120 0.010 0.000 0.293 93 V C -0.489 175.675 176.094 0.118 0.000 1.021 93 V CA -0.632 61.703 62.300 0.057 0.000 0.848 93 V CB 1.939 33.784 31.823 0.037 0.000 0.998 93 V HN 0.799 nan 8.190 nan 0.000 0.424 94 T N 5.762 120.412 114.554 0.159 0.000 2.795 94 T HA 0.543 4.899 4.350 0.010 0.000 0.282 94 T C -0.125 174.685 174.700 0.184 0.000 0.980 94 T CA -0.558 61.653 62.100 0.185 0.000 1.012 94 T CB 0.815 69.769 68.868 0.142 0.000 0.936 94 T HN 0.541 nan 8.240 nan 0.000 0.457 95 R N 2.352 122.915 120.500 0.105 0.000 2.360 95 R HA 0.386 4.732 4.340 0.010 0.000 0.318 95 R C -1.050 175.283 176.300 0.056 0.000 0.950 95 R CA -0.730 55.425 56.100 0.091 0.000 0.837 95 R CB 1.134 31.470 30.300 0.061 0.000 1.165 95 R HN 0.552 nan 8.270 nan 0.000 0.458 96 Y N 1.696 122.033 120.300 0.062 0.000 2.304 96 Y HA -0.037 4.519 4.550 0.010 0.000 0.327 96 Y C 1.858 177.794 175.900 0.061 0.000 1.209 96 Y CA -0.393 57.777 58.100 0.116 0.000 1.299 96 Y CB 0.880 39.443 38.460 0.171 0.000 1.249 96 Y HN 0.643 nan 8.280 nan 0.000 0.519 97 E N -0.141 120.178 120.200 0.198 0.000 2.273 97 E HA -0.251 4.105 4.350 0.010 0.000 0.198 97 E C 0.231 176.896 176.600 0.108 0.000 1.002 97 E CA 1.710 58.184 56.400 0.124 0.000 0.828 97 E CB -0.201 29.566 29.700 0.113 0.000 0.747 97 E HN 0.762 nan 8.360 nan 0.000 0.491 98 D N -0.891 119.588 120.400 0.131 0.000 2.368 98 D HA 0.145 4.791 4.640 0.010 0.000 0.218 98 D C 1.271 177.594 176.300 0.038 0.000 1.112 98 D CA 0.355 54.405 54.000 0.083 0.000 0.834 98 D CB 0.696 41.553 40.800 0.096 0.000 0.953 98 D HN 0.339 nan 8.370 nan 0.000 0.505 99 G N -0.668 108.142 108.800 0.017 0.000 2.238 99 G HA2 -0.137 3.829 3.960 0.010 0.000 0.217 99 G HA3 -0.137 3.829 3.960 0.010 0.000 0.217 99 G C 0.707 175.488 174.900 -0.199 0.000 0.996 99 G CA -0.154 44.913 45.100 -0.055 0.000 0.632 99 G HN 0.733 nan 8.290 nan 0.000 0.503 100 G N -0.482 108.072 108.800 -0.410 0.000 2.544 100 G HA2 0.556 4.522 3.960 0.010 0.000 0.242 100 G HA3 0.556 4.522 3.960 0.010 0.000 0.242 100 G C -0.272 174.290 174.900 -0.564 0.000 1.247 100 G CA 0.517 44.919 45.100 -1.163 0.000 0.840 100 G HN 1.077 nan 8.290 nan 0.000 0.578 101 V N 1.602 121.241 119.914 -0.458 0.000 2.483 101 V HA 0.442 4.568 4.120 0.010 0.000 0.297 101 V C -1.132 175.077 176.094 0.191 0.000 1.027 101 V CA -0.598 61.680 62.300 -0.036 0.000 0.855 101 V CB 1.523 33.324 31.823 -0.036 0.000 0.995 101 V HN 0.650 nan 8.190 nan 0.000 0.424 102 F N 3.820 123.883 119.950 0.188 0.000 2.430 102 F HA 0.630 5.162 4.527 0.008 0.000 0.362 102 F C 0.203 176.065 175.800 0.103 0.000 1.103 102 F CA 0.008 58.161 58.000 0.255 0.000 1.045 102 F CB 1.393 40.640 39.000 0.411 0.000 1.276 102 F HN 0.466 nan 8.300 nan 0.000 0.444 103 T N 5.514 119.859 114.554 -0.348 0.000 2.794 103 T HA 0.695 5.051 4.350 0.010 0.000 0.280 103 T C -0.820 173.646 174.700 -0.390 0.000 0.987 103 T CA -0.563 61.389 62.100 -0.248 0.000 0.993 103 T CB 1.659 70.435 68.868 -0.154 0.000 0.939 103 T HN 0.281 nan 8.240 nan 0.000 0.449 104 V N 4.020 123.797 119.914 -0.229 0.000 2.789 104 V HA 0.566 4.692 4.120 0.010 0.000 0.311 104 V C -0.606 175.313 176.094 -0.293 0.000 1.073 104 V CA -0.914 61.221 62.300 -0.276 0.000 0.921 104 V CB 2.072 33.801 31.823 -0.157 0.000 1.009 104 V HN 0.859 nan 8.190 nan 0.000 0.426 105 M N 4.188 123.571 119.600 -0.361 0.000 2.253 105 M HA 0.537 5.023 4.480 0.010 0.000 0.314 105 M C -0.933 175.054 176.300 -0.522 0.000 1.019 105 M CA -0.354 54.720 55.300 -0.377 0.000 0.932 105 M CB 2.092 34.561 32.600 -0.219 0.000 1.606 105 M HN 0.591 nan 8.290 nan 0.000 0.430 106 Q N 2.610 121.952 119.800 -0.762 0.000 2.356 106 Q HA 0.350 4.696 4.340 0.010 0.000 0.270 106 Q C -1.999 173.706 176.000 -0.491 0.000 1.058 106 Q CA -0.274 55.015 55.803 -0.857 0.000 0.802 106 Q CB 2.695 30.316 28.738 -1.863 0.000 1.303 106 Q HN 0.767 nan 8.270 nan 0.000 0.444 107 D N 2.003 122.248 120.400 -0.258 0.000 2.375 107 D HA 0.416 5.062 4.640 0.010 0.000 0.247 107 D C -1.220 175.010 176.300 -0.117 0.000 1.061 107 D CA -0.182 53.728 54.000 -0.151 0.000 0.834 107 D CB 1.609 42.369 40.800 -0.067 0.000 1.247 107 D HN 0.375 nan 8.370 nan 0.000 0.489 108 T N 2.260 116.672 114.554 -0.237 0.000 2.786 108 T HA 0.449 4.805 4.350 0.010 0.000 0.283 108 T C -0.492 174.142 174.700 -0.110 0.000 0.992 108 T CA -0.479 61.490 62.100 -0.218 0.000 0.954 108 T CB 1.372 69.733 68.868 -0.845 0.000 0.934 108 T HN 0.229 nan 8.240 nan 0.000 0.440 109 S N 2.210 117.973 115.700 0.106 0.000 2.709 109 S HA 0.793 5.269 4.470 0.010 0.000 0.302 109 S C -1.383 173.352 174.600 0.225 0.000 1.127 109 S CA -0.853 57.440 58.200 0.155 0.000 0.905 109 S CB 1.670 64.917 63.200 0.078 0.000 1.151 109 S HN 0.553 nan 8.310 nan 0.000 0.510 110 L N 2.061 123.408 121.223 0.207 0.000 2.376 110 L HA 0.654 5.000 4.340 0.010 0.000 0.275 110 L C -1.426 175.476 176.870 0.053 0.000 0.987 110 L CA 0.035 54.927 54.840 0.087 0.000 0.828 110 L CB 1.275 43.367 42.059 0.056 0.000 1.249 110 L HN 0.498 nan 8.230 nan 0.000 0.409 111 E N 3.937 124.146 120.200 0.015 0.000 2.260 111 E HA 0.296 4.652 4.350 0.010 0.000 0.266 111 E C -0.963 175.635 176.600 -0.003 0.000 0.887 111 E CA -0.311 56.095 56.400 0.011 0.000 0.777 111 E CB 1.704 31.411 29.700 0.012 0.000 1.205 111 E HN 0.632 nan 8.360 nan 0.000 0.414 112 D N 2.276 122.676 120.400 -0.000 0.000 2.701 112 D HA -0.225 4.421 4.640 0.010 0.000 0.235 112 D C 0.891 177.183 176.300 -0.013 0.000 1.155 112 D CA 1.668 55.665 54.000 -0.004 0.000 0.649 112 D CB -0.864 39.935 40.800 -0.003 0.000 1.050 112 D HN 0.960 nan 8.370 nan 0.000 0.425 113 G N -1.120 107.666 108.800 -0.022 0.000 2.176 113 G HA2 -0.352 3.614 3.960 0.010 0.000 0.253 113 G HA3 -0.352 3.614 3.960 0.010 0.000 0.253 113 G C 0.531 175.401 174.900 -0.050 0.000 0.979 113 G CA 0.414 45.492 45.100 -0.037 0.000 0.641 113 G HN 0.775 nan 8.290 nan 0.000 0.530 114 C N 1.600 120.872 119.300 -0.047 0.000 2.329 114 C HA 0.767 5.233 4.460 0.010 0.000 0.329 114 C C 0.998 175.944 174.990 -0.074 0.000 1.275 114 C CA -1.191 57.795 59.018 -0.052 0.000 1.726 114 C CB -0.156 27.560 27.740 -0.041 0.000 2.291 114 C HN 0.426 nan 8.230 nan 0.000 0.514 115 L N 5.948 127.113 121.223 -0.096 0.000 2.380 115 L HA 0.487 4.833 4.340 0.010 0.000 0.273 115 L C -0.208 176.528 176.870 -0.222 0.000 1.138 115 L CA -0.034 54.744 54.840 -0.103 0.000 0.832 115 L CB 1.012 43.056 42.059 -0.024 0.000 1.124 115 L HN 0.414 nan 8.230 nan 0.000 0.454 116 V N 3.425 123.280 119.914 -0.100 0.000 2.483 116 V HA 0.398 4.524 4.120 0.010 0.000 0.297 116 V C -0.931 175.247 176.094 0.141 0.000 1.027 116 V CA -0.683 61.575 62.300 -0.070 0.000 0.855 116 V CB 1.420 33.248 31.823 0.008 0.000 0.995 116 V HN 0.342 nan 8.190 nan 0.000 0.424 117 Y N 2.812 123.157 120.300 0.075 0.000 2.393 117 Y HA 0.660 5.216 4.550 0.010 0.000 0.341 117 Y C -0.087 175.853 175.900 0.066 0.000 0.988 117 Y CA -1.672 56.465 58.100 0.060 0.000 1.078 117 Y CB 1.476 39.995 38.460 0.099 0.000 1.203 117 Y HN 0.763 nan 8.280 nan 0.000 0.453 118 H N 1.262 120.385 119.070 0.089 0.000 2.609 118 H HA 0.818 5.378 4.556 0.006 0.000 0.344 118 H C -1.471 173.784 175.328 -0.120 0.000 1.040 118 H CA -0.630 55.413 56.048 -0.009 0.000 1.216 118 H CB 1.177 30.913 29.762 -0.043 0.000 1.529 118 H HN 0.812 nan 8.280 nan 0.000 0.519 119 A N 5.463 127.919 122.820 -0.608 0.000 2.319 119 A HA 0.435 4.761 4.320 0.010 0.000 0.310 119 A C -0.933 176.319 177.584 -0.553 0.000 1.152 119 A CA -1.042 50.692 52.037 -0.505 0.000 0.783 119 A CB 0.588 19.349 19.000 -0.398 0.000 1.184 119 A HN 0.734 nan 8.150 nan 0.000 0.474 120 K N 2.051 122.237 120.400 -0.357 0.000 2.240 120 K HA 0.594 4.920 4.320 0.010 0.000 0.271 120 K C -0.504 175.920 176.600 -0.293 0.000 1.018 120 K CA -0.610 55.526 56.287 -0.251 0.000 0.874 120 K CB 1.664 34.099 32.500 -0.109 0.000 1.098 120 K HN 0.595 nan 8.250 nan 0.000 0.458 121 V N -0.692 119.039 119.914 -0.305 0.000 2.735 121 V HA 0.666 4.792 4.120 0.010 0.000 0.310 121 V C -0.899 174.984 176.094 -0.352 0.000 1.061 121 V CA -0.385 61.675 62.300 -0.398 0.000 0.913 121 V CB 1.972 33.594 31.823 -0.334 0.000 1.005 121 V HN 0.762 nan 8.190 nan 0.000 0.428 122 T N 3.623 117.902 114.554 -0.457 0.000 3.031 122 T HA 0.702 5.058 4.350 0.010 0.000 0.305 122 T C 0.143 174.699 174.700 -0.240 0.000 0.985 122 T CA 0.009 61.959 62.100 -0.250 0.000 1.008 122 T CB 1.162 69.934 68.868 -0.161 0.000 1.005 122 T HN 1.334 nan 8.240 nan 0.000 0.444 123 G N 1.077 109.872 108.800 -0.008 0.000 2.400 123 G HA2 0.619 4.585 3.960 0.010 0.000 0.301 123 G HA3 0.619 4.585 3.960 0.010 0.000 0.301 123 G C -0.562 174.489 174.900 0.252 0.000 1.154 123 G CA -0.418 44.880 45.100 0.330 0.000 0.852 123 G HN 0.689 nan 8.290 nan 0.000 0.511 124 T N -0.638 114.049 114.554 0.221 0.000 2.903 124 T HA 0.411 4.767 4.350 0.010 0.000 0.299 124 T C 0.244 174.937 174.700 -0.012 0.000 1.093 124 T CA -0.388 61.776 62.100 0.106 0.000 1.002 124 T CB 0.941 69.825 68.868 0.028 0.000 1.127 124 T HN 0.590 nan 8.240 nan 0.000 0.488 125 N N 0.597 119.311 118.700 0.023 0.000 2.741 125 N HA -0.139 4.607 4.740 0.010 0.000 0.250 125 N C -0.906 174.533 175.510 -0.118 0.000 1.115 125 N CA 0.708 53.734 53.050 -0.039 0.000 0.724 125 N CB -2.075 36.365 38.487 -0.078 0.000 1.090 125 N HN 0.569 nan 8.380 nan 0.000 0.558 126 F N 1.107 121.056 119.950 -0.003 0.000 2.538 126 F HA 0.207 4.741 4.527 0.011 0.000 0.371 126 F C -1.352 174.434 175.800 -0.024 0.000 1.087 126 F CA -1.501 56.478 58.000 -0.035 0.000 1.250 126 F CB 0.407 39.350 39.000 -0.094 0.000 1.110 126 F HN -0.089 nan 8.300 nan 0.000 0.570 127 P HA -0.026 nan 4.420 nan 0.000 0.268 127 P C 0.437 177.781 177.300 0.073 0.000 1.204 127 P CA 0.077 63.221 63.100 0.073 0.000 0.768 127 P CB 1.151 32.883 31.700 0.053 0.000 0.842 128 S N 2.531 118.264 115.700 0.054 0.000 2.474 128 S HA -0.163 4.313 4.470 0.010 0.000 0.235 128 S C 1.362 175.979 174.600 0.028 0.000 0.997 128 S CA 1.187 59.411 58.200 0.041 0.000 0.949 128 S CB -0.857 62.364 63.200 0.035 0.000 0.766 128 S HN 0.352 nan 8.310 nan 0.000 0.517 129 N N 1.241 119.958 118.700 0.028 0.000 2.336 129 N HA 0.268 5.014 4.740 0.010 0.000 0.189 129 N C 0.451 175.972 175.510 0.019 0.000 1.113 129 N CA 0.394 53.456 53.050 0.019 0.000 0.858 129 N CB 0.274 38.772 38.487 0.019 0.000 0.970 129 N HN 0.525 nan 8.380 nan 0.000 0.471 130 G N -1.452 107.364 108.800 0.028 0.000 2.522 130 G HA2 0.496 4.462 3.960 0.010 0.000 0.304 130 G HA3 0.496 4.462 3.960 0.010 0.000 0.304 130 G C 0.841 175.743 174.900 0.004 0.000 1.210 130 G CA -0.009 45.108 45.100 0.029 0.000 0.960 130 G HN 0.177 nan 8.290 nan 0.000 0.497 131 A N -0.551 122.268 122.820 -0.003 0.000 1.969 131 A HA 0.047 4.373 4.320 0.010 0.000 0.218 131 A C 2.426 179.971 177.584 -0.064 0.000 1.169 131 A CA 1.718 53.736 52.037 -0.033 0.000 0.635 131 A CB -0.428 18.552 19.000 -0.033 0.000 0.810 131 A HN 0.478 nan 8.150 nan 0.000 0.445 132 V N -0.212 119.651 119.914 -0.083 0.000 2.270 132 V HA -0.231 3.895 4.120 0.010 0.000 0.245 132 V C 2.545 178.570 176.094 -0.116 0.000 1.043 132 V CA 1.918 64.119 62.300 -0.165 0.000 1.014 132 V CB -0.573 31.050 31.823 -0.334 0.000 0.645 132 V HN 0.498 nan 8.190 nan 0.000 0.447 133 M N -0.840 118.718 119.600 -0.071 0.000 2.394 133 M HA -0.048 4.438 4.480 0.010 0.000 0.264 133 M C 1.930 178.212 176.300 -0.030 0.000 1.073 133 M CA 1.234 56.513 55.300 -0.034 0.000 1.111 133 M CB -1.079 31.521 32.600 0.000 0.000 1.401 133 M HN 0.368 nan 8.290 nan 0.000 0.448 134 Q N 0.289 120.068 119.800 -0.035 0.000 2.360 134 Q HA 0.060 4.406 4.340 0.010 0.000 0.202 134 Q C -0.345 175.623 176.000 -0.054 0.000 0.915 134 Q CA -0.051 55.729 55.803 -0.038 0.000 0.943 134 Q CB 0.288 29.009 28.738 -0.029 0.000 1.064 134 Q HN 0.282 nan 8.270 nan 0.000 0.511 135 K N 0.469 120.830 120.400 -0.066 0.000 3.257 135 K HA -0.212 4.114 4.320 0.010 0.000 0.270 135 K C -0.691 175.863 176.600 -0.076 0.000 0.984 135 K CA 0.611 56.851 56.287 -0.079 0.000 0.739 135 K CB -0.806 31.640 32.500 -0.090 0.000 1.351 135 K HN 0.122 nan 8.250 nan 0.000 0.463 136 K N 0.765 121.119 120.400 -0.076 0.000 2.832 136 K HA 0.050 4.376 4.320 0.010 0.000 0.211 136 K C 0.178 176.720 176.600 -0.096 0.000 1.112 136 K CA 0.072 56.314 56.287 -0.076 0.000 1.108 136 K CB 0.810 33.274 32.500 -0.060 0.000 0.899 136 K HN 0.419 nan 8.250 nan 0.000 0.464 137 T N -2.344 112.141 114.554 -0.115 0.000 2.950 137 T HA 0.429 4.785 4.350 0.010 0.000 0.288 137 T C 0.204 174.815 174.700 -0.147 0.000 1.035 137 T CA -0.832 61.174 62.100 -0.156 0.000 1.028 137 T CB 1.817 70.562 68.868 -0.205 0.000 1.109 137 T HN 0.034 nan 8.240 nan 0.000 0.514 138 K N 0.709 121.007 120.400 -0.170 0.000 3.054 138 K HA 0.499 4.825 4.320 0.010 0.000 0.203 138 K C 0.217 176.741 176.600 -0.126 0.000 1.126 138 K CA -0.458 55.751 56.287 -0.130 0.000 1.023 138 K CB 0.723 33.154 32.500 -0.115 0.000 0.722 138 K HN 1.273 nan 8.250 nan 0.000 0.441 139 G N 1.005 109.691 108.800 -0.190 0.000 2.692 139 G HA2 -0.218 3.748 3.960 0.010 0.000 0.686 139 G HA3 -0.218 3.748 3.960 0.010 0.000 0.686 139 G C -1.112 173.691 174.900 -0.162 0.000 1.243 139 G CA -1.113 43.906 45.100 -0.136 0.000 0.782 139 G HN 0.177 nan 8.290 nan 0.000 0.625 140 W N 0.952 122.317 121.300 0.108 0.000 2.303 140 W HA 0.581 5.246 4.660 0.008 0.000 0.334 140 W C 0.923 177.515 176.519 0.121 0.000 1.197 140 W CA -0.543 56.875 57.345 0.123 0.000 1.262 140 W CB 0.754 30.278 29.460 0.106 0.000 1.153 140 W HN 0.519 nan 8.180 nan 0.000 0.596 141 E N 2.925 123.369 120.200 0.406 0.000 2.371 141 E HA 0.185 4.541 4.350 0.010 0.000 0.257 141 E C -1.826 174.905 176.600 0.218 0.000 1.134 141 E CA -1.543 55.011 56.400 0.256 0.000 0.919 141 E CB -0.362 29.437 29.700 0.165 0.000 1.025 141 E HN 0.079 nan 8.360 nan 0.000 0.438 142 P HA 0.031 nan 4.420 nan 0.000 0.271 142 P C -0.368 176.977 177.300 0.075 0.000 1.244 142 P CA -0.043 63.123 63.100 0.109 0.000 0.793 142 P CB 0.618 32.364 31.700 0.076 0.000 0.984 143 N N -1.645 117.098 118.700 0.071 0.000 2.823 143 N HA 0.197 4.943 4.740 0.010 0.000 0.251 143 N C -1.710 173.837 175.510 0.063 0.000 1.392 143 N CA -0.603 52.467 53.050 0.032 0.000 0.864 143 N CB 1.306 39.781 38.487 -0.021 0.000 1.481 143 N HN 0.155 nan 8.380 nan 0.000 0.508 144 T N 0.275 114.846 114.554 0.028 0.000 2.809 144 T HA 0.228 4.584 4.350 0.010 0.000 0.296 144 T C -0.385 174.363 174.700 0.082 0.000 1.015 144 T CA -0.468 61.663 62.100 0.053 0.000 0.954 144 T CB 1.025 69.884 68.868 -0.016 0.000 0.950 144 T HN 0.506 nan 8.240 nan 0.000 0.450 145 E N 3.673 123.949 120.200 0.128 0.000 2.331 145 E HA 0.391 4.747 4.350 0.010 0.000 0.272 145 E C -0.682 175.941 176.600 0.037 0.000 1.036 145 E CA -0.440 55.992 56.400 0.053 0.000 0.864 145 E CB 0.816 30.592 29.700 0.125 0.000 1.035 145 E HN 0.515 nan 8.360 nan 0.000 0.408 146 M N 5.444 125.026 119.600 -0.030 0.000 2.167 146 M HA 0.343 4.829 4.480 0.010 0.000 0.333 146 M C -1.924 174.175 176.300 -0.334 0.000 1.030 146 M CA -0.688 54.484 55.300 -0.213 0.000 0.963 146 M CB 0.607 33.231 32.600 0.040 0.000 1.589 146 M HN 0.450 nan 8.290 nan 0.000 0.431 147 L N 5.994 126.803 121.223 -0.690 0.000 2.354 147 L HA 0.747 5.093 4.340 0.010 0.000 0.264 147 L C -1.320 175.294 176.870 -0.428 0.000 1.008 147 L CA -0.585 53.903 54.840 -0.587 0.000 0.819 147 L CB 2.184 43.814 42.059 -0.714 0.000 1.339 147 L HN 0.708 nan 8.230 nan 0.000 0.420 148 Y N -0.065 120.132 120.300 -0.172 0.000 2.604 148 Y HA 0.714 5.270 4.550 0.011 0.000 0.331 148 Y C -3.060 172.846 175.900 0.011 0.000 1.158 148 Y CA -2.660 55.435 58.100 -0.008 0.000 1.056 148 Y CB 0.986 39.550 38.460 0.174 0.000 1.330 148 Y HN 0.295 nan 8.280 nan 0.000 0.457 149 P HA 0.412 nan 4.420 nan 0.000 0.268 149 P C -0.787 176.650 177.300 0.228 0.000 1.204 149 P CA 0.468 63.663 63.100 0.158 0.000 0.768 149 P CB 1.234 33.029 31.700 0.158 0.000 0.842 150 A N 2.291 125.182 122.820 0.118 0.000 2.594 150 A HA 0.470 4.796 4.320 0.010 0.000 0.296 150 A C -0.427 177.203 177.584 0.077 0.000 1.061 150 A CA -0.555 51.564 52.037 0.136 0.000 0.689 150 A CB 0.631 19.728 19.000 0.162 0.000 1.280 150 A HN 0.540 nan 8.150 nan 0.000 0.406 151 D N 0.771 121.219 120.400 0.081 0.000 2.751 151 D HA -0.213 4.433 4.640 0.010 0.000 0.233 151 D C 1.109 177.452 176.300 0.072 0.000 1.149 151 D CA 2.609 56.647 54.000 0.063 0.000 0.682 151 D CB -1.424 39.402 40.800 0.044 0.000 1.068 151 D HN 2.306 nan 8.370 nan 0.000 0.429 152 G N -1.305 107.547 108.800 0.086 0.000 2.166 152 G HA2 -0.160 3.807 3.960 0.010 0.000 0.260 152 G HA3 -0.160 3.807 3.960 0.010 0.000 0.260 152 G C 0.635 175.637 174.900 0.169 0.000 0.986 152 G CA 0.908 46.073 45.100 0.108 0.000 0.683 152 G HN 1.004 nan 8.290 nan 0.000 0.527 153 G N -1.560 107.331 108.800 0.152 0.000 3.166 153 G HA2 0.751 4.717 3.960 0.010 0.000 0.267 153 G HA3 0.751 4.717 3.960 0.010 0.000 0.267 153 G C -1.241 173.657 174.900 -0.003 0.000 1.256 153 G CA -0.333 44.872 45.100 0.175 0.000 0.859 153 G HN 1.026 nan 8.290 nan 0.000 0.590 154 L N 0.425 121.497 121.223 -0.252 0.000 2.325 154 L HA 0.686 5.032 4.340 0.010 0.000 0.281 154 L C 0.171 176.924 176.870 -0.194 0.000 1.004 154 L CA -0.772 53.844 54.840 -0.374 0.000 0.823 154 L CB 1.619 43.090 42.059 -0.980 0.000 1.236 154 L HN 0.519 nan 8.230 nan 0.000 0.415 155 R N 3.137 123.474 120.500 -0.272 0.000 2.312 155 R HA 0.748 5.094 4.340 0.010 0.000 0.311 155 R C -0.451 175.594 176.300 -0.425 0.000 1.004 155 R CA -0.339 55.518 56.100 -0.404 0.000 0.902 155 R CB 1.233 31.188 30.300 -0.576 0.000 1.073 155 R HN 0.889 nan 8.270 nan 0.000 0.457 156 G N 2.563 111.139 108.800 -0.373 0.000 2.448 156 G HA2 0.482 4.448 3.960 0.010 0.000 0.324 156 G HA3 0.482 4.448 3.960 0.010 0.000 0.324 156 G C -1.767 172.831 174.900 -0.504 0.000 1.203 156 G CA -0.401 44.525 45.100 -0.290 0.000 0.954 156 G HN 0.504 nan 8.290 nan 0.000 0.480 157 Y N 0.363 120.542 120.300 -0.201 0.000 2.361 157 Y HA 0.600 5.157 4.550 0.011 0.000 0.337 157 Y C 0.406 176.125 175.900 -0.302 0.000 0.965 157 Y CA -0.513 57.463 58.100 -0.207 0.000 1.091 157 Y CB 2.752 41.136 38.460 -0.127 0.000 1.182 157 Y HN 0.502 nan 8.280 nan 0.000 0.450 158 S N 2.803 118.251 115.700 -0.419 0.000 2.570 158 S HA 0.619 5.095 4.470 0.010 0.000 0.286 158 S C -1.381 172.857 174.600 -0.604 0.000 1.099 158 S CA -1.144 56.630 58.200 -0.709 0.000 0.913 158 S CB 1.950 64.179 63.200 -1.619 0.000 1.085 158 S HN 0.586 nan 8.310 nan 0.000 0.480 159 Q N 1.132 120.691 119.800 -0.403 0.000 2.285 159 Q HA 0.767 5.113 4.340 0.010 0.000 0.269 159 Q C -1.541 174.357 176.000 -0.170 0.000 1.030 159 Q CA -0.696 54.965 55.803 -0.237 0.000 0.788 159 Q CB 1.665 30.331 28.738 -0.121 0.000 1.266 159 Q HN 0.569 nan 8.270 nan 0.000 0.438 160 M N 1.426 120.974 119.600 -0.085 0.000 2.572 160 M HA 0.829 5.315 4.480 0.010 0.000 0.299 160 M C -1.311 175.139 176.300 0.249 0.000 1.205 160 M CA -0.932 54.397 55.300 0.050 0.000 0.876 160 M CB 2.768 35.324 32.600 -0.074 0.000 1.728 160 M HN 0.838 nan 8.290 nan 0.000 0.458 161 A N 2.334 125.350 122.820 0.326 0.000 2.318 161 A HA 0.779 5.105 4.320 0.010 0.000 0.317 161 A C -1.577 176.263 177.584 0.427 0.000 1.159 161 A CA -0.580 51.628 52.037 0.285 0.000 0.799 161 A CB 0.998 19.946 19.000 -0.085 0.000 1.194 161 A HN 0.708 nan 8.150 nan 0.000 0.479 162 L N 3.246 124.609 121.223 0.233 0.000 2.265 162 L HA 0.348 4.694 4.340 0.010 0.000 0.289 162 L C -0.243 176.627 176.870 0.000 0.000 1.033 162 L CA -0.428 54.268 54.840 -0.240 0.000 0.814 162 L CB 0.669 42.323 42.059 -0.676 0.000 1.203 162 L HN 0.698 nan 8.230 nan 0.000 0.423 163 N N 3.620 122.289 118.700 -0.050 0.000 2.454 163 N HA 0.275 5.021 4.740 0.010 0.000 0.254 163 N C -0.523 174.850 175.510 -0.229 0.000 1.228 163 N CA 0.275 53.180 53.050 -0.241 0.000 0.900 163 N CB 1.445 39.821 38.487 -0.185 0.000 1.089 163 N HN 0.522 nan 8.380 nan 0.000 0.449 164 V N -1.261 118.502 119.914 -0.252 0.000 3.001 164 V HA 0.411 4.537 4.120 0.010 0.000 0.314 164 V C -0.273 175.727 176.094 -0.156 0.000 1.099 164 V CA -1.229 60.970 62.300 -0.168 0.000 0.989 164 V CB 1.829 33.583 31.823 -0.116 0.000 1.040 164 V HN 0.346 nan 8.190 nan 0.000 0.434 165 D N 1.609 121.941 120.400 -0.113 0.000 2.533 165 D HA 0.436 5.082 4.640 0.010 0.000 0.236 165 D C 1.223 177.469 176.300 -0.088 0.000 1.137 165 D CA 2.275 56.219 54.000 -0.093 0.000 0.867 165 D CB 0.876 41.634 40.800 -0.071 0.000 1.170 165 D HN 1.484 nan 8.370 nan 0.000 0.474 166 G N 1.188 109.938 108.800 -0.084 0.000 2.238 166 G HA2 -0.100 3.866 3.960 0.010 0.000 0.217 166 G HA3 -0.100 3.866 3.960 0.010 0.000 0.217 166 G C 0.965 175.814 174.900 -0.084 0.000 0.996 166 G CA 0.220 45.278 45.100 -0.070 0.000 0.632 166 G HN 1.378 nan 8.290 nan 0.000 0.503 167 G N -1.028 107.694 108.800 -0.130 0.000 2.192 167 G HA2 0.313 4.279 3.960 0.010 0.000 0.193 167 G HA3 0.313 4.279 3.960 0.010 0.000 0.193 167 G C 1.315 176.070 174.900 -0.243 0.000 0.999 167 G CA 0.966 45.967 45.100 -0.165 0.000 0.659 167 G HN 1.984 nan 8.290 nan 0.000 0.503 168 G N -0.969 107.693 108.800 -0.230 0.000 2.782 168 G HA2 0.679 4.645 3.960 0.010 0.000 0.201 168 G HA3 0.679 4.645 3.960 0.010 0.000 0.201 168 G C -0.738 173.868 174.900 -0.490 0.000 1.374 168 G CA -0.968 43.992 45.100 -0.234 0.000 1.039 168 G HN 0.373 nan 8.290 nan 0.000 0.576 169 Y N -1.950 118.356 120.300 0.009 0.000 2.553 169 Y HA 0.549 5.105 4.550 0.010 0.000 0.347 169 Y C -0.664 175.256 175.900 0.033 0.000 1.019 169 Y CA -0.766 57.343 58.100 0.014 0.000 1.032 169 Y CB 2.550 41.030 38.460 0.033 0.000 1.284 169 Y HN 0.415 nan 8.280 nan 0.000 0.466 170 L N 2.931 124.284 121.223 0.216 0.000 2.305 170 L HA 0.647 4.993 4.340 0.010 0.000 0.284 170 L C -0.246 176.779 176.870 0.259 0.000 1.013 170 L CA -0.323 54.641 54.840 0.206 0.000 0.819 170 L CB 1.040 43.202 42.059 0.172 0.000 1.227 170 L HN 0.650 nan 8.230 nan 0.000 0.417 171 S N 4.184 120.018 115.700 0.223 0.000 2.654 171 S HA 0.850 5.326 4.470 0.010 0.000 0.283 171 S C -0.057 174.627 174.600 0.140 0.000 1.180 171 S CA -0.252 58.056 58.200 0.181 0.000 1.021 171 S CB 1.297 64.560 63.200 0.105 0.000 1.018 171 S HN 1.039 nan 8.310 nan 0.000 0.532 172 C N 0.109 119.436 119.300 0.045 0.000 3.291 172 C HA 0.980 5.446 4.460 0.010 0.000 0.316 172 C C -0.456 174.495 174.990 -0.064 0.000 1.391 172 C CA -0.383 58.558 59.018 -0.127 0.000 1.394 172 C CB 0.879 28.253 27.740 -0.611 0.000 1.744 172 C HN 1.263 nan 8.230 nan 0.000 0.461 173 S N 0.260 115.934 115.700 -0.045 0.000 2.595 173 S HA 0.954 5.430 4.470 0.010 0.000 0.281 173 S C -1.051 173.605 174.600 0.092 0.000 1.117 173 S CA -0.565 57.605 58.200 -0.049 0.000 0.873 173 S CB 1.550 64.734 63.200 -0.026 0.000 1.108 173 S HN 1.944 nan 8.310 nan 0.000 0.477 174 F N -1.356 118.551 119.950 -0.072 0.000 2.631 174 F HA 0.797 5.331 4.527 0.012 0.000 0.308 174 F C -0.779 174.968 175.800 -0.089 0.000 1.097 174 F CA -0.965 56.989 58.000 -0.076 0.000 0.952 174 F CB 1.415 40.349 39.000 -0.110 0.000 1.307 174 F HN 0.757 nan 8.300 nan 0.000 0.450 175 E N 1.061 121.325 120.200 0.107 0.000 2.171 175 E HA 0.615 4.971 4.350 0.010 0.000 0.271 175 E C -1.467 175.056 176.600 -0.128 0.000 0.916 175 E CA -0.691 55.624 56.400 -0.141 0.000 0.774 175 E CB 1.955 31.538 29.700 -0.195 0.000 1.128 175 E HN 0.796 nan 8.360 nan 0.000 0.403 176 T N 2.685 117.071 114.554 -0.280 0.000 2.829 176 T HA 0.376 4.732 4.350 0.010 0.000 0.280 176 T C -0.745 173.656 174.700 -0.497 0.000 0.999 176 T CA -0.648 61.222 62.100 -0.384 0.000 0.983 176 T CB 1.723 70.216 68.868 -0.625 0.000 0.968 176 T HN 0.316 nan 8.240 nan 0.000 0.446 177 T N 3.277 117.601 114.554 -0.383 0.000 2.791 177 T HA 0.454 4.810 4.350 0.010 0.000 0.288 177 T C -1.015 173.563 174.700 -0.203 0.000 0.999 177 T CA -0.478 61.459 62.100 -0.272 0.000 0.952 177 T CB 0.073 68.870 68.868 -0.118 0.000 0.938 177 T HN 0.388 nan 8.240 nan 0.000 0.444 178 Y N 2.383 122.701 120.300 0.030 0.000 2.320 178 Y HA 0.592 5.148 4.550 0.009 0.000 0.334 178 Y C 0.997 177.013 175.900 0.194 0.000 1.055 178 Y CA -0.992 57.205 58.100 0.161 0.000 1.143 178 Y CB 1.026 39.491 38.460 0.008 0.000 1.193 178 Y HN 0.307 nan 8.280 nan 0.000 0.477 179 R N 1.274 122.097 120.500 0.537 0.000 2.575 179 R HA 0.460 4.806 4.340 0.010 0.000 0.293 179 R C -0.855 175.693 176.300 0.413 0.000 0.983 179 R CA -0.836 55.544 56.100 0.467 0.000 0.887 179 R CB 2.273 32.733 30.300 0.266 0.000 1.184 179 R HN 0.628 nan 8.270 nan 0.000 0.445 180 S N 1.072 116.887 115.700 0.191 0.000 2.562 180 S HA 0.165 4.641 4.470 0.010 0.000 0.275 180 S C 0.673 175.246 174.600 -0.045 0.000 1.281 180 S CA -0.486 57.597 58.200 -0.195 0.000 1.045 180 S CB 0.789 63.486 63.200 -0.838 0.000 0.962 180 S HN 0.547 nan 8.310 nan 0.000 0.503 181 K N 2.050 122.405 120.400 -0.075 0.000 2.444 181 K HA 0.110 4.436 4.320 0.010 0.000 0.193 181 K C 0.418 176.991 176.600 -0.045 0.000 1.024 181 K CA 0.158 56.423 56.287 -0.036 0.000 1.077 181 K CB 0.163 32.640 32.500 -0.038 0.000 0.833 181 K HN 0.418 nan 8.250 nan 0.000 0.517 182 K N 1.642 121.981 120.400 -0.102 0.000 2.174 182 K HA 0.072 4.398 4.320 0.010 0.000 0.275 182 K C -0.322 176.361 176.600 0.138 0.000 1.015 182 K CA -0.136 56.140 56.287 -0.020 0.000 0.933 182 K CB 1.225 33.661 32.500 -0.108 0.000 1.025 182 K HN -0.228 nan 8.250 nan 0.000 0.463 183 T N 2.067 116.694 114.554 0.123 0.000 2.940 183 T HA -0.002 4.354 4.350 0.010 0.000 0.309 183 T C 1.595 176.363 174.700 0.113 0.000 1.056 183 T CA -0.127 62.038 62.100 0.108 0.000 1.137 183 T CB 0.565 69.462 68.868 0.048 0.000 0.976 183 T HN 0.489 nan 8.240 nan 0.000 0.547 184 V N 3.101 123.015 119.914 -0.000 0.000 2.469 184 V HA -0.121 4.005 4.120 0.010 0.000 0.251 184 V C 1.985 177.845 176.094 -0.390 0.000 1.064 184 V CA 1.823 63.930 62.300 -0.322 0.000 1.066 184 V CB -0.967 30.744 31.823 -0.187 0.000 0.667 184 V HN 0.837 nan 8.190 nan 0.000 0.461 185 E N 1.297 121.393 120.200 -0.173 0.000 2.409 185 E HA -0.065 4.291 4.350 0.010 0.000 0.198 185 E C 1.415 177.951 176.600 -0.106 0.000 1.024 185 E CA 1.131 57.452 56.400 -0.131 0.000 0.861 185 E CB -0.412 29.250 29.700 -0.062 0.000 0.788 185 E HN 0.677 nan 8.360 nan 0.000 0.521 186 N N -0.463 118.195 118.700 -0.069 0.000 2.214 186 N HA 0.174 4.920 4.740 0.010 0.000 0.214 186 N C -0.912 174.673 175.510 0.125 0.000 1.132 186 N CA -0.069 52.999 53.050 0.031 0.000 0.856 186 N CB 0.348 38.881 38.487 0.076 0.000 1.020 186 N HN 0.158 nan 8.380 nan 0.000 0.509 187 F N -2.000 117.912 119.950 -0.064 0.000 2.686 187 F HA 0.526 5.060 4.527 0.011 0.000 0.311 187 F C -0.596 175.171 175.800 -0.056 0.000 1.128 187 F CA -1.465 56.487 58.000 -0.081 0.000 0.946 187 F CB 1.234 40.145 39.000 -0.149 0.000 1.336 187 F HN -0.420 nan 8.300 nan 0.000 0.457 188 K N 2.460 122.939 120.400 0.132 0.000 2.248 188 K HA 0.464 4.790 4.320 0.010 0.000 0.281 188 K C -0.818 175.869 176.600 0.145 0.000 1.054 188 K CA -0.746 55.566 56.287 0.041 0.000 0.903 188 K CB 1.114 33.649 32.500 0.058 0.000 1.077 188 K HN 0.824 nan 8.250 nan 0.000 0.474 189 M N 7.534 127.151 119.600 0.029 0.000 2.200 189 M HA 0.233 4.719 4.480 0.010 0.000 0.355 189 M C -2.152 174.236 176.300 0.147 0.000 1.283 189 M CA -1.891 53.509 55.300 0.167 0.000 1.124 189 M CB 0.688 33.329 32.600 0.068 0.000 1.625 189 M HN 0.448 nan 8.290 nan 0.000 0.463 190 P HA 0.283 nan 4.420 nan 0.000 0.274 190 P C -0.296 177.103 177.300 0.165 0.000 1.246 190 P CA -0.322 62.839 63.100 0.102 0.000 0.795 190 P CB 0.483 32.179 31.700 -0.007 0.000 1.006 191 G N 0.242 109.163 108.800 0.201 0.000 2.543 191 G HA2 0.312 4.278 3.960 0.010 0.000 0.267 191 G HA3 0.312 4.278 3.960 0.010 0.000 0.267 191 G C -0.950 174.173 174.900 0.373 0.000 1.406 191 G CA -0.796 44.464 45.100 0.266 0.000 1.048 191 G HN 0.467 nan 8.290 nan 0.000 0.548 192 F N 2.405 122.485 119.950 0.217 0.000 2.608 192 F HA 0.336 4.869 4.527 0.011 0.000 0.380 192 F C 0.821 176.724 175.800 0.173 0.000 1.083 192 F CA 0.435 58.523 58.000 0.147 0.000 1.266 192 F CB 0.224 39.255 39.000 0.052 0.000 1.076 192 F HN 0.684 nan 8.300 nan 0.000 0.574 193 H N 3.627 122.193 119.070 -0.841 0.000 2.883 193 H HA 0.404 4.966 4.556 0.010 0.000 0.277 193 H C -2.005 172.685 175.328 -1.063 0.000 1.451 193 H CA -1.238 54.397 56.048 -0.688 0.000 1.157 193 H CB 0.580 30.106 29.762 -0.394 0.000 1.851 193 H HN 0.485 nan 8.280 nan 0.000 0.566 194 F N -0.247 119.531 119.950 -0.287 0.000 2.561 194 F HA 0.586 5.119 4.527 0.010 0.000 0.321 194 F C -0.229 175.456 175.800 -0.191 0.000 1.065 194 F CA -1.046 56.790 58.000 -0.273 0.000 0.934 194 F CB 2.495 41.412 39.000 -0.138 0.000 1.215 194 F HN 0.272 nan 8.300 nan 0.000 0.471 195 V N 1.624 121.524 119.914 -0.024 0.000 2.443 195 V HA 0.293 4.419 4.120 0.010 0.000 0.293 195 V C -1.000 174.962 176.094 -0.220 0.000 1.021 195 V CA -0.906 61.285 62.300 -0.180 0.000 0.848 195 V CB 1.554 33.201 31.823 -0.294 0.000 0.998 195 V HN 0.580 nan 8.190 nan 0.000 0.424 196 D N 3.549 123.823 120.400 -0.209 0.000 2.350 196 D HA 0.377 5.023 4.640 0.010 0.000 0.249 196 D C -0.189 175.944 176.300 -0.278 0.000 1.119 196 D CA 0.209 54.119 54.000 -0.151 0.000 0.886 196 D CB 0.582 41.326 40.800 -0.093 0.000 1.195 196 D HN 0.517 nan 8.370 nan 0.000 0.437 197 H N 1.469 120.537 119.070 -0.005 0.000 2.690 197 H HA 0.467 5.029 4.556 0.010 0.000 0.368 197 H C -0.309 175.041 175.328 0.036 0.000 1.150 197 H CA -0.664 55.393 56.048 0.014 0.000 1.174 197 H CB 2.418 32.170 29.762 -0.016 0.000 1.684 197 H HN 0.226 nan 8.280 nan 0.000 0.538 198 R N 2.866 123.489 120.500 0.204 0.000 2.625 198 R HA 0.185 4.531 4.340 0.010 0.000 0.286 198 R C -1.634 174.784 176.300 0.196 0.000 1.406 198 R CA -0.838 55.368 56.100 0.177 0.000 1.052 198 R CB 0.634 31.021 30.300 0.146 0.000 1.203 198 R HN 0.322 nan 8.270 nan 0.000 0.502 199 L N 3.640 124.968 121.223 0.176 0.000 2.257 199 L HA 0.442 4.788 4.340 0.010 0.000 0.290 199 L C -0.864 176.139 176.870 0.221 0.000 1.044 199 L CA 0.352 55.292 54.840 0.166 0.000 0.810 199 L CB 1.220 43.330 42.059 0.086 0.000 1.193 199 L HN 0.574 nan 8.230 nan 0.000 0.425 200 E N 4.256 124.581 120.200 0.208 0.000 2.266 200 E HA 0.428 4.784 4.350 0.010 0.000 0.268 200 E C -1.141 175.546 176.600 0.145 0.000 0.879 200 E CA -0.986 55.523 56.400 0.181 0.000 0.762 200 E CB 2.294 32.086 29.700 0.153 0.000 1.199 200 E HN 0.450 nan 8.360 nan 0.000 0.422 201 R N 3.321 123.884 120.500 0.106 0.000 2.254 201 R HA 0.258 4.604 4.340 0.010 0.000 0.318 201 R C 0.371 176.674 176.300 0.006 0.000 1.031 201 R CA -0.050 56.073 56.100 0.038 0.000 0.905 201 R CB 0.448 30.756 30.300 0.014 0.000 1.050 201 R HN 0.615 nan 8.270 nan 0.000 0.456 202 L N 2.357 123.567 121.223 -0.022 0.000 2.316 202 L HA 0.282 4.628 4.340 0.010 0.000 0.207 202 L C 0.155 176.999 176.870 -0.043 0.000 1.070 202 L CA 0.645 55.469 54.840 -0.026 0.000 0.820 202 L CB 0.107 42.154 42.059 -0.020 0.000 0.992 202 L HN 0.632 nan 8.230 nan 0.000 0.466 203 E N -0.093 120.058 120.200 -0.082 0.000 2.412 203 E HA 0.429 4.785 4.350 0.010 0.000 0.279 203 E C -1.301 175.212 176.600 -0.145 0.000 0.984 203 E CA -0.622 55.737 56.400 -0.069 0.000 0.788 203 E CB 2.664 32.358 29.700 -0.011 0.000 1.277 203 E HN 0.130 nan 8.360 nan 0.000 0.455 204 E N -0.234 119.916 120.200 -0.084 0.000 2.407 204 E HA 0.666 5.022 4.350 0.010 0.000 0.279 204 E C -1.366 175.247 176.600 0.020 0.000 1.012 204 E CA -0.964 55.366 56.400 -0.116 0.000 0.800 204 E CB 1.951 31.547 29.700 -0.173 0.000 1.276 204 E HN 0.444 nan 8.360 nan 0.000 0.452 205 S N 0.670 116.411 115.700 0.068 0.000 2.607 205 S HA 0.472 4.948 4.470 0.010 0.000 0.273 205 S C -1.004 173.611 174.600 0.025 0.000 1.148 205 S CA -0.476 57.761 58.200 0.061 0.000 0.833 205 S CB 1.277 64.534 63.200 0.095 0.000 1.130 205 S HN 0.673 nan 8.310 nan 0.000 0.470 206 D N 1.240 121.639 120.400 -0.001 0.000 2.718 206 D HA -0.122 4.524 4.640 0.010 0.000 0.242 206 D C -0.540 175.745 176.300 -0.026 0.000 1.123 206 D CA 1.294 55.288 54.000 -0.010 0.000 0.690 206 D CB -1.532 39.270 40.800 0.003 0.000 1.059 206 D HN 0.924 nan 8.370 nan 0.000 0.429 207 K N -0.270 120.104 120.400 -0.045 0.000 3.150 207 K HA -0.262 4.064 4.320 0.010 0.000 0.267 207 K C 0.270 176.817 176.600 -0.089 0.000 1.028 207 K CA 1.116 57.364 56.287 -0.066 0.000 0.753 207 K CB -1.233 31.229 32.500 -0.064 0.000 1.288 207 K HN 0.590 nan 8.250 nan 0.000 0.473 208 E N -2.115 118.018 120.200 -0.111 0.000 2.971 208 E HA -0.299 4.057 4.350 0.010 0.000 0.278 208 E C 0.643 177.144 176.600 -0.164 0.000 1.009 208 E CA 1.204 57.487 56.400 -0.195 0.000 0.862 208 E CB -0.998 28.586 29.700 -0.193 0.000 1.436 208 E HN 0.535 nan 8.360 nan 0.000 0.434 209 M N -0.548 119.017 119.600 -0.058 0.000 2.557 209 M HA 0.028 4.514 4.480 0.010 0.000 0.259 209 M C 0.534 176.877 176.300 0.071 0.000 1.086 209 M CA 0.860 56.169 55.300 0.016 0.000 1.096 209 M CB 0.232 32.857 32.600 0.042 0.000 1.424 209 M HN 0.172 nan 8.290 nan 0.000 0.488 210 F N 0.295 120.147 119.950 -0.163 0.000 2.547 210 F HA 0.589 5.120 4.527 0.007 0.000 0.316 210 F C -1.410 174.217 175.800 -0.289 0.000 1.121 210 F CA -1.187 56.705 58.000 -0.180 0.000 0.911 210 F CB 1.212 40.142 39.000 -0.116 0.000 1.179 210 F HN -0.422 nan 8.300 nan 0.000 0.443 211 V N 6.041 125.311 119.914 -1.073 0.000 2.808 211 V HA 0.556 4.682 4.120 0.010 0.000 0.308 211 V C -1.163 174.366 176.094 -0.941 0.000 1.099 211 V CA -0.894 60.830 62.300 -0.959 0.000 0.920 211 V CB 2.031 33.163 31.823 -1.152 0.000 1.014 211 V HN 0.605 nan 8.190 nan 0.000 0.425 212 V N 4.444 123.972 119.914 -0.642 0.000 2.417 212 V HA 0.552 4.678 4.120 0.010 0.000 0.291 212 V C -0.337 175.639 176.094 -0.196 0.000 1.024 212 V CA -0.483 61.585 62.300 -0.386 0.000 0.861 212 V CB 1.596 33.266 31.823 -0.255 0.000 0.985 212 V HN 0.935 nan 8.190 nan 0.000 0.436 213 Q N 2.189 121.920 119.800 -0.115 0.000 2.387 213 Q HA 0.625 4.971 4.340 0.010 0.000 0.273 213 Q C -1.419 174.616 176.000 0.059 0.000 1.089 213 Q CA -0.865 54.938 55.803 -0.001 0.000 0.824 213 Q CB 3.201 31.958 28.738 0.031 0.000 1.367 213 Q HN 0.865 nan 8.270 nan 0.000 0.443 214 H N 0.155 119.226 119.070 0.002 0.000 2.768 214 H HA 0.425 4.987 4.556 0.010 0.000 0.371 214 H C -1.712 173.639 175.328 0.038 0.000 1.151 214 H CA -0.453 55.596 56.048 0.002 0.000 1.165 214 H CB 1.864 31.631 29.762 0.010 0.000 1.722 214 H HN 0.588 nan 8.280 nan 0.000 0.543 215 E N 2.822 122.771 120.200 -0.419 0.000 2.272 215 E HA 0.211 4.567 4.350 0.010 0.000 0.269 215 E C -1.580 174.885 176.600 -0.224 0.000 0.877 215 E CA -0.872 55.441 56.400 -0.145 0.000 0.755 215 E CB 1.482 31.148 29.700 -0.056 0.000 1.192 215 E HN 0.735 nan 8.360 nan 0.000 0.422 216 H N 1.634 120.710 119.070 0.010 0.000 2.466 216 H HA 0.730 5.293 4.556 0.010 0.000 0.338 216 H C -1.406 173.928 175.328 0.010 0.000 1.091 216 H CA -0.469 55.605 56.048 0.043 0.000 1.207 216 H CB 1.603 31.440 29.762 0.124 0.000 1.466 216 H HN 0.501 nan 8.280 nan 0.000 0.493 217 A N 4.231 127.164 122.820 0.188 0.000 2.459 217 A HA 0.579 4.905 4.320 0.010 0.000 0.296 217 A C -1.663 175.919 177.584 -0.003 0.000 1.039 217 A CA -0.553 51.477 52.037 -0.011 0.000 0.698 217 A CB 1.352 20.281 19.000 -0.118 0.000 1.261 217 A HN 0.483 nan 8.150 nan 0.000 0.405 218 V N 1.432 121.282 119.914 -0.107 0.000 2.623 218 V HA 0.686 4.812 4.120 0.010 0.000 0.304 218 V C 0.385 176.355 176.094 -0.208 0.000 1.054 218 V CA -0.356 61.883 62.300 -0.102 0.000 0.882 218 V CB 1.626 33.435 31.823 -0.023 0.000 1.002 218 V HN 1.459 nan 8.190 nan 0.000 0.424 219 A N 5.104 127.729 122.820 -0.324 0.000 2.328 219 A HA 0.856 5.182 4.320 0.010 0.000 0.284 219 A C -0.109 177.315 177.584 -0.267 0.000 1.160 219 A CA -0.209 51.615 52.037 -0.354 0.000 0.818 219 A CB 0.534 19.066 19.000 -0.780 0.000 1.087 219 A HN 1.046 nan 8.150 nan 0.000 0.504 220 K N 1.141 121.428 120.400 -0.188 0.000 2.578 220 K HA 0.716 5.042 4.320 0.010 0.000 0.287 220 K C -1.337 175.162 176.600 -0.168 0.000 1.010 220 K CA -0.715 55.461 56.287 -0.184 0.000 0.889 220 K CB 0.764 33.242 32.500 -0.036 0.000 1.514 220 K HN 0.311 nan 8.250 nan 0.000 0.424 221 F N 0.120 120.190 119.950 0.200 0.000 2.380 221 F HA 0.407 4.940 4.527 0.011 0.000 0.319 221 F C 0.812 176.764 175.800 0.253 0.000 1.113 221 F CA -0.896 57.282 58.000 0.296 0.000 1.056 221 F CB 1.150 40.272 39.000 0.203 0.000 1.289 221 F HN 0.630 nan 8.300 nan 0.000 0.515 222 C N 2.329 121.938 119.300 0.514 0.000 2.596 222 C HA -0.029 4.437 4.460 0.010 0.000 0.414 222 C C 1.501 176.575 174.990 0.139 0.000 1.396 222 C CA -0.470 58.650 59.018 0.170 0.000 1.698 222 C CB -0.723 27.144 27.740 0.213 0.000 2.572 222 C HN 0.828 nan 8.230 nan 0.000 0.604 223 D N 2.855 123.284 120.400 0.048 0.000 2.348 223 D HA 0.000 4.646 4.640 0.010 0.000 0.216 223 D C 0.749 177.073 176.300 0.039 0.000 0.970 223 D CA 0.815 54.845 54.000 0.050 0.000 0.889 223 D CB 0.169 40.977 40.800 0.014 0.000 0.912 223 D HN 0.630 nan 8.370 nan 0.000 0.524 224 L N 2.200 123.442 121.223 0.031 0.000 2.397 224 L HA 0.175 4.521 4.340 0.010 0.000 0.271 224 L C -1.779 175.108 176.870 0.028 0.000 1.148 224 L CA -1.630 53.223 54.840 0.020 0.000 0.825 224 L CB 0.118 42.184 42.059 0.012 0.000 1.117 224 L HN -0.188 nan 8.230 nan 0.000 0.456 225 P HA 0.087 nan 4.420 nan 0.000 0.271 225 P C -0.870 176.436 177.300 0.010 0.000 1.233 225 P CA -0.413 62.694 63.100 0.012 0.000 0.789 225 P CB 0.883 32.587 31.700 0.007 0.000 0.951 226 S N 0.197 115.899 115.700 0.003 0.000 2.513 226 S HA 0.287 4.763 4.470 0.010 0.000 0.299 226 S C 0.604 175.200 174.600 -0.007 0.000 1.087 226 S CA -0.730 57.469 58.200 -0.001 0.000 1.012 226 S CB 0.738 63.934 63.200 -0.006 0.000 1.044 226 S HN 0.174 nan 8.310 nan 0.000 0.485 227 K N 3.477 123.872 120.400 -0.009 0.000 2.487 227 K HA 0.250 4.576 4.320 0.010 0.000 0.192 227 K C 0.620 177.211 176.600 -0.014 0.000 1.027 227 K CA 0.476 56.757 56.287 -0.010 0.000 1.054 227 K CB -0.127 32.367 32.500 -0.010 0.000 0.824 227 K HN 0.621 nan 8.250 nan 0.000 0.510 228 L N -0.554 120.659 121.223 -0.017 0.000 3.069 228 L HA 0.214 4.560 4.340 0.010 0.000 0.271 228 L C 0.721 177.576 176.870 -0.025 0.000 1.201 228 L CA -0.087 54.740 54.840 -0.022 0.000 1.015 228 L CB 0.504 42.547 42.059 -0.026 0.000 1.371 228 L HN 0.182 nan 8.230 nan 0.000 0.574 229 G N 1.436 110.222 108.800 -0.023 0.000 2.225 229 G HA2 -0.300 3.666 3.960 0.010 0.000 0.267 229 G HA3 -0.300 3.666 3.960 0.010 0.000 0.267 229 G C 0.273 175.148 174.900 -0.040 0.000 1.024 229 G CA 0.209 45.292 45.100 -0.028 0.000 0.784 229 G HN 0.426 nan 8.290 nan 0.000 0.507 230 R N -0.823 119.653 120.500 -0.040 0.000 2.486 230 R HA 0.675 5.021 4.340 0.010 0.000 0.286 230 R C 1.171 177.432 176.300 -0.065 0.000 0.999 230 R CA -0.939 55.130 56.100 -0.052 0.000 0.993 230 R CB 1.109 31.384 30.300 -0.042 0.000 1.084 230 R HN 0.213 nan 8.270 nan 0.000 0.487 231 L N 0.000 121.151 121.223 -0.120 0.000 2.949 231 L HA 0.000 4.346 4.340 0.010 0.000 0.249 231 L CA 0.000 54.718 54.840 -0.203 0.000 0.813 231 L CB 0.000 41.742 42.059 -0.529 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502